3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one

C17H12N4O4 — CID 102225842

IUPAC3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one
SMILESNC1=NC(c2c(O)c3ccccc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O4/c18-16-11-7-8(21(24)25)5-6-9(11)14(20-16)13-15(22)10-3-1-2-4-12(10)19-17(13)23/h1-7,14H,(H2,18,20)(H2,19,22,23)
InChIKeyWBOASJZMWNTUPX-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.95
Rot. Bonds2

About 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one

3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one (PubChem CID 102225842) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one
PubChem CID102225842
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one
SMILESNC1=NC(c2c(O)c3ccccc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O4/c18-16-11-7-8(21(24)25)5-6-9(11)14(20-16)13-15(22)10-3-1-2-4-12(10)19-17(13)23/h1-7,14H,(H2,18,20)(H2,19,22,23)
InChIKeyWBOASJZMWNTUPX-UHFFFAOYSA-N
XLogP1.95
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
CID 54704875
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
2-amino-3-[(4-nitrophenyl)diazenyl]-1H-quinolin-4-one
CID 135509420
3-nitroacridin-9-amine
CID 26592
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900
15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
CID 135620625
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
4-hydroxy-3-(2-nitrophenyl)sulfanyl-1H-quinolin-2-one
CID 54705774
2-nitro-10H-acridin-9-one;sulfuryl dichloride
CID 159861980
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
4-(5-bromo-2-hydroxyphenyl)-3-hydroxy-6-nitro-1H-quinolin-2-one
CID 54034148

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one (CID 102225842) is 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one is NC1=NC(c2c(O)c3ccccc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one?
The InChIKey is WBOASJZMWNTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4/c18-16-11-7-8(21(24)25)5-6-9(11)14(20-16)13-15(22)10-3-1-2-4-12(10)19-17(13)23/h1-7,14H,(H2,18,20)(H2,19,22,23).
What are the key properties of 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one?
3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one has a molecular weight of 336.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 102225842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).